(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

C13H19F3NO4S+ — CID 56996633

IUPAC(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C13H18F3NO4S/c1-3-10(18)22-7-9(13(14,15)16)11(19)17(12(20)21)6-4-5-8(17)2/h8-9H,3-7H2,1-2H3/p+1/t8-,9?,17?/m1/s1
InChIKeyFDLYIZSLIDJLLF-LOWPREMFSA-O
MW342.36 g/mol
LogP3.04
Rot. Bonds4

About (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56996633) has the molecular formula C13H19F3NO4S+ and a molecular weight of 342.36 g/mol. Its IUPAC name is (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID56996633
Molecular FormulaC13H19F3NO4S+
Molecular Weight342.36 g/mol
Exact Mass342.10
IUPAC Name(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C13H18F3NO4S/c1-3-10(18)22-7-9(13(14,15)16)11(19)17(12(20)21)6-4-5-8(17)2/h8-9H,3-7H2,1-2H3/p+1/t8-,9?,17?/m1/s1
InChIKeyFDLYIZSLIDJLLF-LOWPREMFSA-O
XLogP3.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid
CID 22817841
(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57012304
(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57025138
(2R)-4,4-difluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57053929
(2R)-1-(2-acetylsulfanyl-3,3,3-trifluoropropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57090951
(2R)-2-methyl-1-(3,3,3-trifluoro-2-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57095693
(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57103340
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57118030
(2R)-4,4-difluoro-2-methyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57140333
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57155538
(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57256214
(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57261499

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 56996633) is (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is CCC(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F.
What is the InChIKey of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FDLYIZSLIDJLLF-LOWPREMFSA-O. The full InChI is InChI=1S/C13H18F3NO4S/c1-3-10(18)22-7-9(13(14,15)16)11(19)17(12(20)21)6-4-5-8(17)2/h8-9H,3-7H2,1-2H3/p+1/t8-,9?,17?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56996633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).